1-(5-fluoro-2-methylbenzenesulfonyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 704553
• Molecular Formular: C16H20FN3O2S
• Molecular Mass: 337.4123032
• Monoisotopic Mass: 337.12602612
• SMILES: S(=O)(=O)(N1CC(c2c(cn[nH]2)C)CCC1)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)N1CCCC(C1)c1[nH]ncc1C)C
• InChI: InChI=1S/C16H20FN3O2S/c1-11-5-6-14(17)8-15(11)23(21,22)20-7-3-4-13(10-20)16-12(2)9-18-19-16/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,18,19)
• InChIKey: HNZHTPFGRHTNOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-methylbenzenesulfonyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-(5-fluoro-2-methylbenzenesulfonyl)-3-(4-methyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(5-fluoro-2-methylphenyl)sulfonyl]-3-(4-methyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.374174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6550055
• LogD (pH = 7.4): 2.655149
• Log P: 2.6551507
• Molar Refractivity: 88.6368 cm^3
• Polarizability: 33.722942 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.46
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2